Add metrics analysis excluding WBM materials with duplicate/MP-matching structure prototype #75
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…er renaming prev wyk col to wyckoff_spglib_initial_structure
indicating WBM materials with matching prototype in MP or duplicate prototypes in WBM (keeping only the lowest energy one)
…2023-12-13-wbm-summary.csv.gz"
add table captions, change clf/regr metrics separator line from dotted to solid
janosh
added
enhancement
fix IPython.display unimportable in CI breaking: rename mbd.data.load() 1st arg data_key->key
assert duplicate prototype counts in compile_wbm_test_set.py print prevalence of stable structures in eda_wbm.py remove metrics tables captions fix TNR typos in preprint/+page.md and iclr-ml4mat/+page.md
fix test_data.py expected df_wbm.shape and load() bad key err msg
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718b2be bump requires-python = ">=3.(9->11)"
17837db WBM df_summary add column wyckoff_spglib from DFT-relaxed structs after renaming prev wyk col to wyckoff_spglib_initial_structure
f598f4e add wbm_summary col Key.uniq_proto
648ff1b drop mace_checkpoint(,1,2) from DataFiles, update wbm_summary = "wbm/2023-12-13-wbm-summary.csv.gz"
d70139a add site/src/figs/metrics-table-uniq-protos.svelte
before (with prototype overlap)
after (without prototype overlap)
only significant change in metrics is a ~10% increase in DAF for reasons explained in the SI: